采用密度泛函理论(DFT)中的b3lyp方法,在lanl2dz基组水平上对PtIrn0,±(n=1～5)团簇的各种可能构型进行几何参数全优化,得到它们的基态构型,并对其稳定性进行计算研究.结果表明:PtIrn0,±(n=1～5)团簇存在多种异构体,在原子数较少时均为二维平面结构,随着原子数的增加其基态结构变为三维结构;团簇的热力学稳定性随着原子个数的增加越来越好,PtIr3+团簇稳定性最好,与纯Ir团簇相比,PtIrn(n=1～5)团簇更易得到电子,非金属性增强;Ir原子对团簇的稳定性起到了主导作用. Using the b3lyp method in density functional theory (DFT), all possible geometries of PtIrn0, ± (n = 1 ~ 5) clusters on the basis of lanl2dz group were optimized to obtain their ground state configurations The results show that there are many isomers of PtIrn0, ± (n = 1 ~ 5) clusters, which are two-dimensional planar structures when the number of atoms is small, with the number of atoms The PtIr3 + clusters have the best stability. Compared with the pure Ir clusters, PtIrn (n = 1 ~ 5) ) Clusters are more accessible to electrons and non-metallic enhancements; Ir atoms play a dominant role in the stability of the clusters.